58154685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 19 20 21 21 23 24 22 24 18 8 11 18 22 32 20 23 7 22 24 9 10 12 13 15 18 14 16 14 25 17 26 27 17 28 19 20 29 21 30 31 23 33 34 35 1 1 2 1 2 1 1 1 1 2 1 2 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 3.6179 4.5225 5.3992 2.7906 8.8633 2 2.32 4.5332 4.5332 3.6392 6.2652 5.3992 3.6392 6.2652 2.7332 7.1312 2.7332 3.6508 7.1312 7.9973 7.9973 2.8022 8.8633 3.3199 5.3992 3.6464 6.8022 2.1974 2.1974 6.5943 7.9973 2.2501 7.9973 9.4002 3.6901 -2.0957 -0.4974 1.0272 -0.5174 1.0272 -2.1144 -3.0619 1.5272 2.5272 0.9925 1.5272 3.0272 3.0619 2.5272 1.5064 1.0272 2.548 -0.0074 0.0272 1.5272 -0.4728 -1.5173 0.0272 -3.0503 3.6472 3.6818 2.8372 1.1943 2.8601 -0.2828 2.1472 -0.2136 -1.0928 -0.2828 -3.5476 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 5 6 6 7 8 8 9 9 10 11 12 13 15 16 16 19 21 22 24 8 11 20 23 7 22 24 9 10 12 13 15 14 14 17 17 19 20 21 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 451 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BA0004000000000000000000000000001600000003C5880000000000000B1FE00001E04180000000C08C19E04BDD0F2C81008AE03357774009280227582290DD8213864D88820FAC0DD91842188708102C8C9C71888C08E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-pyridyl)-N-(1,3,4-thiadiazol-2-yl)quinoline-8-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-pyridinyl)-N-(1,3,4-thiadiazol-2-yl)-8-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-pyridin-3-yl-<I>N</I>-(1,3,4-thiadiazol-2-yl)quinoline-8-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-pyridin-3-yl-N-(1,3,4-thiadiazol-2-yl)quinoline-8-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-pyridin-3-yl-N-(1,3,4-thiadiazol-2-yl)quinoline-8-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-pyridyl)-N-(1,3,4-thiadiazol-2-yl)quinoline-8-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H11N5OS/c23-16(21-17-22-19-10-24-17)13-5-1-3-11-6-7-14(20-15(11)13)12-4-2-8-18-9-12/h1-10H,(H,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YFVXDEBHXXGJTO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.06843116 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H11N5OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C(=C1)C(=O)NC3=NN=CS3)N=C(C=C2)C4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C(=C1)C(=O)NC3=NN=CS3)N=C(C=C2)C4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.06843116 24 0 0 0 0 0 0 0 1 -1